CID 136017

Tetrathianaphthacene

Structural Information

Molecular Formula
C18H8S4
SMILES
C1=CC=C2C(=C1)C3=C4C5=C2SSC5=C6C=CC=CC6=C4SS3
InChI
InChI=1S/C18H8S4/c1-2-6-10-9(5-1)15-13-14-16(10)20-22-18(14)12-8-4-3-7-11(12)17(13)21-19-15/h1-8H
InChIKey
JIIYLLUYRFRKMG-UHFFFAOYSA-N
Compound name
9,10,19,20-tetrathiahexacyclo[9.9.2.02,7.08,22.012,17.018,21]docosa-1,3,5,7,11(22),12,14,16,18(21)-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5941
Patents

351.9509 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.95818 170.8
[M+Na]+ 374.94012 185.0
[M-H]- 350.94362 176.0
[M+NH4]+ 369.98472 193.6
[M+K]+ 390.91406 177.6
[M+H-H2O]+ 334.94816 170.5
[M+HCOO]- 396.94910 172.2
[M+CH3COO]- 410.96475 181.9
[M+Na-2H]- 372.92557 178.5
[M]+ 351.95035 177.7
[M]- 351.95145 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe